Theoretical spectroscopy is mandatory for a precise understanding and assignment of experimental spectra recorded at finite temperature. In this presentation, we will review room temperature DFT-based molecular dynamics (DFT-MD) simulations for the purpose of interpreting finite temperature infrared spectra of poly-peptides of increasing size and complexity, in terms of temperature-dependent conformational dynamics and flexibility, vibrational anharmonicities, and solvent effects. This presentation will provide a state-of-the-art account of the DFT-MD domain for theoretical spectroscopy and will offer perspectives and new developments for future still more challenging applications.We will take examples from our research projects in order to illustrate the main key-points and strengths of dynamical spectra modeling in that context. The calculations are presented in relation to room temperature gas phase IR-MPD experiments and room temperature liquid phase IR absorption experiments.Illustrations will be on : 1) gas phase protonated alanine peptides ; 2) alanine peptides immersed in liquid water; 3) peridinin peptides immersed in liquid water.

DFT-based molecular dynamics (DFT-MD) simulations: Anharmonic vibrational spectroscopy  of polypeptides in the gas phase and immersed in liquid water

243rd National Meeting (2012)

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